CID 12489836

5-bromo-2-phenyl-1,3-benzoxazole

Structural Information

Molecular Formula
C13H8BrNO
SMILES
C1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)Br
InChI
InChI=1S/C13H8BrNO/c14-10-6-7-12-11(8-10)15-13(16-12)9-4-2-1-3-5-9/h1-8H
InChIKey
WOTNVYMPQOWYSY-UHFFFAOYSA-N
Compound name
5-bromo-2-phenyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

272.97894 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.986216 152.2
[M+Na]+ 295.968158 166.3
[M-H]- 271.971664 162.5
[M+NH4]+ 291.012763 172.6
[M+K]+ 311.942098 155.9
[M+H-H2O]+ 255.976200 152.0
[M+HCOO]- 317.977141 174.5
[M+CH3COO]- 331.992791 168.3
[M+Na-2H]- 293.953606 161.8
[M]+ 272.97839142 173.8
[M]- 272.97948858 173.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe